{ "bcoid": "GLY_000151", "title": "Glycan Sequences InChI (Human GlyTouCan Masterlist)", "description": "The dataset provides the InChI key and glycan sequences in InChI format for the associated glycans (GlyTouCan ...", "filename": "human_glycan_sequences_inchi.csv", "filetype": "csv", "categories": { "species": "Homo sapiens", "molecule": "Glycan", "tags": "InChI Sequence format", "status": "Reviewed", "file_type": "csv", "scope": "internal" }, "minitable": { "content": [ [ "G68158BT...", "InChI=1S/C6H..." ], [ "G49108TO...", "InChI=1S/C8H..." ] ], "headers": [ "glytoucan_ac...", "sequence_inc..." ], "colwidth": [ "40%", "20%" ] }, "sampledata": { "type": "table", "data": [ [ { "type": "string", "label": "glytoucan_ac" }, { "type": "string", "label": "sequence_inchi" }, { "type": "string", "label": "inchi_key" } ], [ "G68158BT", "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1", "WQZGKKKJIJFFOK-SVZMEOIVSA-N" ], [ "G49108TO", 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"InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34-,35-,36-,37+,38-/m0/s1", "GTDZRNBIPFWIHJ-RWQPMTCSSA-N" ], [ "G78074HX", "InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1", "ODDPRQJTYDIWJU-MDSPGJTKSA-N" ], [ "G85714GY", "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12+,13-,14-,15?,16+/m1/s1", "FJGXDMQHNYEUHI-DKDAEFSNSA-N" ], [ "G34022KC", "InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)30(49-7)55-25-13(33-9(3)37)29(56-26-17(41)11(5-35)51-28(48)23(26)47)53-12(6-36)24(25)54-32-27(20(44)16(40)10(4-34)52-32)57-31-22(46)19(43)15(39)8(2)50-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1", "MXKCYTKUIDTFLY-QAKSOIPASA-N" ], [ "G24604HV", "InChI=1S/C76H127N5O56/c1-17(92)77-33-43(102)57(26(10-86)118-66(33)116)129-67-34(78-18(2)93)45(104)61(30(14-90)123-67)134-74-56(115)63(42(101)32(128-74)16-117-75-64(51(110)41(100)25(9-85)122-75)136-69-36(80-20(4)95)46(105)59(28(12-88)125-69)132-72-53(112)49(108)39(98)23(7-83)120-72)135-76-65(137-70-37(81-21(5)96)47(106)60(29(13-89)126-70)133-73-54(113)50(109)40(99)24(8-84)121-73)55(114)62(31(15-91)127-76)130-68-35(79-19(3)94)44(103)58(27(11-87)124-68)131-71-52(111)48(107)38(97)22(6-82)119-71/h22-76,82-91,97-116H,6-16H2,1-5H3,(H,77,92)(H,78,93)(H,79,94)(H,80,95)(H,81,96)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56+,57-,58-,59-,60-,61-,62-,63+,64+,65+,66?,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-/m1/s1", "XAFIAPGOCMHZAN-RWCWRWBBSA-N" ], [ "G29857RC", "InChI=1S/C76H127N5O56/c1-17(92)77-33-43(102)57(26(10-86)118-66(33)116)129-67-34(78-18(2)93)45(104)61(30(14-90)123-67)134-74-56(115)63(42(101)32(128-74)16-117-75-64(51(110)41(100)25(9-85)122-75)136-69-36(80-20(4)95)46(105)59(28(12-88)125-69)132-72-53(112)49(108)39(98)23(7-83)120-72)135-76-65(137-70-37(81-21(5)96)47(106)60(29(13-89)126-70)133-73-54(113)50(109)40(99)24(8-84)121-73)55(114)62(31(15-91)127-76)130-68-35(79-19(3)94)44(103)58(27(11-87)124-68)131-71-52(111)48(107)38(97)22(6-82)119-71/h22-76,82-91,97-116H,6-16H2,1-5H3,(H,77,92)(H,78,93)(H,79,94)(H,80,95)(H,81,96)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56+,57-,58-,59-,60-,61-,62-,63+,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-/m1/s1", "XAFIAPGOCMHZAN-LODZLARESA-N" ], [ "G88495BI", "InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72?,73-,74-,75-,76-,77-,78-,79-,80+,83-,84-/m0/s1", "RDUPXSKIKTZZLY-FKVHUISKSA-N" ], [ "G72576LG", "InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1", "NTMMYALXQBBJDF-RPHKZZMBSA-N" ], [ "G09376MR", "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25+/m0/s1", "RPSBVJXBTXEJJG-GRCOFDOYSA-N" ], [ "G97569KL", "InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21?,22+/m0/s1", "LWXBZLHHWJUOSV-LSLZQTMLSA-N" ], [ "G26123AX", "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28+,29-,30-,31-,32-/m0/s1", "DUKURNFHYQXCJG-SFFAKPFPSA-N" ] ] }, "readme": "Name\n - Glycan Sequences InChI (Human GlyTouCan Masterlist)\n\nVersion\n - 1.4.5\n\nCreated on\n - 2019-08-13T19:58:41.926947\n\nModified on\n - 2019-09-12T11:30:19.209973\n\nCreated by\n - Rahi Navelkar [rsn13@gwu.edu], Jeet Vora [jeetvora@gwu.edu], Robel Kahsay [rykahsay@gwu.edu], Xavier Holmes [xavierh@email.gwu.edu]\n\nAuthors\n - \n\nChecksum\n - \n\nUsability Domain\n - The dataset provides the InChI key and glycan sequences in InChI format for the associated glycans (GlyTouCan Accession) based on the GlyTouCan to PubChem CID mapping (https://data.glygen.org/GLYDS000167). The listed GlyTouCan Accessions are derived from the Human GlyTouCan accession master list (https://data.glygen.org/GLYDS000144). Source database: https://pubchem.ncbi.nlm.nih.gov/; https://glytoucan.org/\n\nDescription Domain\n Keywords\n - Glycan\n - GlyTouCan Accession\n - InChI\n\n Pipeline Steps\n - Step-1: The GlyTouCan Ac. to PubChem CID mapping file was used download .sdf PubChem compound files from PubChem CID ftp and a python script was used to extract the values for headers- , , from the sdf files to generate the final output file.\n\nExecution Domain\n Scripts - https://github.com/GW-HIVE/glygen-backend-integration/blob/master/pipeline/integrator/make-glycan-dataset.py\n\n\n Software Prerequisites\n Name: Python\n Version: 2.7.5\n URI: https://www.python.org/download/releases/2.7.5/\n\nI/O Domain\n Input Subdomain\n Name: inchi_sdf.tar.gz\n URI: https://data.glygen.org/ln2data/releases/data/v-1.4.5/source/inchi_sdf.tar.gz\n Output Subdomain\n Name: human_glycan_sequences_inchi.csv\n URI: http://data.glygen.org/ln2data/releases/data/v-1.4.5/reviewed/human_glycan_sequences_inchi.csv\n Name: human_glycan_sequences_inchi.stat.csv\n URI: http://data.glygen.org/ln2data/releases/data/v-1.4.5/reviewed/human_glycan_sequences_inchi.stat.csv\n\nFields\n Name: \"glytoucan_ac\"\n Description: \"\"\n Unique Values: \"3270\"\n Name: \"inchi_key\"\n Description: \"\"\n Unique Values: \"3270\"\n Name: \"sequence_inchi\"\n Description: \"\"\n Unique Values: \"3270\"", "downloadurl": "/ln2data/releases/data/v-1.4.5/reviewed/human_glycan_sequences_inchi.csv" }